Isoxathion_CONF136_octanol

Title:	Isoxathion_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382807
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF136_octanol
S	-1.851758	-0.574906	1.878107
P	-2.239958	-0.423549	0.008856
O	-1.117296	-1.060031	-0.996234
O	-2.348608	1.022931	-0.623426
O	-3.527757	-1.155333	-0.544556
O	2.247338	-1.141737	-1.305216
N	0.995751	-1.603429	-1.569703
C	2.192988	-0.096263	-0.474023
C	3.444671	0.515438	-0.056098
C	0.200469	-0.826210	-0.898191
C	0.894609	0.169326	-0.175223
C	-2.935835	2.159437	0.043306
C	-3.934878	-2.471318	-0.100649
C	3.424283	1.526766	0.906211
C	4.667583	0.100194	-0.586117
C	4.605161	2.110577	1.330696
C	5.845853	0.688901	-0.155550
C	-2.096480	3.374878	-0.250927
C	-5.009341	-2.375957	0.951900
C	5.819941	1.692457	0.802796
H	0.500648	0.944636	0.458411
H	-3.952121	2.274937	-0.334795
H	-2.992374	1.975883	1.118199
H	-4.302545	-2.972219	-0.994804
H	-3.073895	-3.035604	0.263382
H	2.484932	1.855862	1.331918
H	4.709668	-0.680315	-1.334423
H	-1.089571	3.272148	0.155095
H	-2.023669	3.563256	-1.322414
H	-2.557029	4.248523	0.210657
H	-5.868437	-1.807131	0.595779
H	-5.353560	-3.381351	1.197583
H	-4.638213	-1.915199	1.866545
H	4.576901	2.891491	2.079350
H	6.789241	0.359950	-0.570981
H	6.743087	2.147094	1.137796

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.915126
P2	O4	1.582368
P2	O5	1.581202
P2	O3	1.635752
O3	C10	1.341935
O4	C12	1.442572
O5	C13	1.447279
O6	N7	1.359994
O6	C8	1.336732
N7	C10	1.299027
C8	C9	1.454493
C8	C11	1.358531
C9	C14	1.396151
C9	C15	1.396016
C10	C11	1.412659
C11	H21	1.076013
C12	H23	1.091917
C12	C18	1.506116
C12	H22	1.090476
C13	H25	1.091892
C13	H24	1.088850
C13	C19	1.507124
C14	H26	1.082548
C14	C16	1.384014
C15	H27	1.082094
C15	C17	1.385743
C16	H34	1.082177
C16	C20	1.388954
C17	C20	1.387884
C17	H35	1.082022
C18	H28	1.090538
C18	H29	1.090354
C18	H30	1.090147
C19	H33	1.089316
C19	H31	1.090152
C19	H32	1.090717
C20	H36	1.082182

Solvation input


CPCM Dielectric	-0.02393006Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38705566	Eh
Nuclear Repulsion	1862.90542092	Eh
Electronic Energy	-3463.29247659	Eh
One Electron Energy	-5899.26864288	Eh
Two Electron Energy	2435.97616630	Eh
Potential Energy	-3195.67269700	Eh
Kinetic Energy	1595.28564134	Eh
Virial Ratio	2.00319781
Dispersion correction	-0.015183239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.65020	7.07959	-0.57061
y	9.61081	-7.86689	1.74392
z	5.14849	-4.34018	0.80831
μ [Debye]			5.09642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38705566	Eh
Final Single Point Energy	-1600.4022389
CPCM Dielectric	-0.02393006	Eh
Nuclear Repulsion	1862.90542092	Eh
Dispersion correction	-0.015183239	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License